3-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-(3-hydroxypropyl)benzene-1,2-diol
PubChem CID: 162985356
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-(3-hydroxypropyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQZRMATWXNZXDA-RDTXWAMCSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.933 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.742 |
| Compound Name | 3-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5-(3-hydroxypropyl)benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.523881261538462 |
| Inchi | InChI=1S/C19H24O7/c1-26-17-9-12(4-5-15(17)22)18(24)14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25/h4-5,7-9,14,18,20-25H,2-3,6,10H2,1H3/t14-,18-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]([C@H](CO)C2=C(C(=CC(=C2)CCCO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients